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Re^2: EFP in MCSCF calculations

GrEv
grevgen13@gmail.com


Many thanks!


On Mon Apr 25 '16 10:26pm, Alex Granovsky wrote
-----------------------------------------------
>Dear Evgeniy,

>Sorry for the delayed reply.

>   Comment on MCSCF is still relevant for state-averaged MCSCF
>calculations, because computed reaction field as well as gradients
>on fragments corresponds to state-averaged density matrices
>i.e. they are not state-specific . This is a known limitation of
>present Firefly's EFP code which will be removed in future versions.

>  As to DFT, sure it is possible to use it with EFP.
>
>
>Kind regards,
>Alex Granovsky

>On Thu Apr 14 '16 4:23pm, GrEv wrote
>------------------------------------
>>Hello,

>>I am interested in EFP calculations. As the manual says one can use EFP with SCFTYPE=RHF, MCSCF. At the same time, there is a comment that EFP with MCSCF is "a grey area". Is this comment still relevant? Also I guess one can use EFP with DFT, can't one?

>>Best regards,
>>Evgeniy


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